REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ikc_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGNSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDISPSF DATA SEQUENCE AYWGQGTLVT VSAATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.571 176.600 -0.049 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 V N 5.417 125.233 119.914 -0.163 0.000 2.470 2 V HA 0.277 4.397 4.120 -0.001 0.000 0.276 2 V C 0.382 176.383 176.094 -0.154 0.000 1.040 2 V CA 0.295 62.415 62.300 -0.300 0.000 1.008 2 V CB 0.863 31.971 31.823 -1.190 0.000 0.990 2 V HN 0.624 nan 8.190 nan 0.000 0.477 3 M N 6.131 125.708 119.600 -0.037 0.000 2.253 3 M HA 0.520 4.999 4.480 -0.001 0.000 0.314 3 M C -1.294 175.022 176.300 0.027 0.000 1.019 3 M CA -0.677 54.623 55.300 -0.000 0.000 0.932 3 M CB 1.749 34.342 32.600 -0.011 0.000 1.606 3 M HN 0.351 nan 8.290 nan 0.000 0.430 4 L N 3.899 125.147 121.223 0.043 0.000 2.362 4 L HA 0.733 5.072 4.340 -0.001 0.000 0.275 4 L C -0.692 176.197 176.870 0.031 0.000 0.998 4 L CA -0.573 54.287 54.840 0.033 0.000 0.820 4 L CB 2.115 44.202 42.059 0.048 0.000 1.270 4 L HN 0.433 nan 8.230 nan 0.000 0.415 5 V N 2.685 122.597 119.914 -0.004 0.000 2.532 5 V HA 0.402 4.522 4.120 -0.001 0.000 0.294 5 V C -0.575 175.525 176.094 0.010 0.000 1.036 5 V CA -0.879 61.427 62.300 0.009 0.000 0.876 5 V CB 1.674 33.491 31.823 -0.010 0.000 1.012 5 V HN 0.658 nan 8.190 nan 0.000 0.432 6 E N 2.155 122.385 120.200 0.051 0.000 2.301 6 E HA 0.765 5.115 4.350 -0.001 0.000 0.275 6 E C -0.294 176.340 176.600 0.057 0.000 1.030 6 E CA -0.084 56.373 56.400 0.095 0.000 0.852 6 E CB 1.453 31.252 29.700 0.164 0.000 1.060 6 E HN 0.706 nan 8.360 nan 0.000 0.401 7 S N 0.281 116.015 115.700 0.057 0.000 2.618 7 S HA 0.750 5.220 4.470 -0.001 0.000 0.277 7 S C 0.463 175.064 174.600 0.001 0.000 1.138 7 S CA -0.450 57.759 58.200 0.015 0.000 0.844 7 S CB 1.912 65.112 63.200 0.001 0.000 1.127 7 S HN 0.779 nan 8.310 nan 0.000 0.474 8 G N 0.031 108.813 108.800 -0.029 0.000 2.231 8 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.206 8 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.206 8 G C 0.500 175.345 174.900 -0.091 0.000 0.996 8 G CA -0.041 45.024 45.100 -0.058 0.000 0.645 8 G HN 1.148 nan 8.290 nan 0.000 0.498 9 G N -0.311 108.440 108.800 -0.083 0.000 2.647 9 G HA2 0.673 4.632 3.960 -0.001 0.000 0.271 9 G HA3 0.673 4.632 3.960 -0.001 0.000 0.271 9 G C 0.950 175.796 174.900 -0.090 0.000 1.300 9 G CA 1.552 46.594 45.100 -0.097 0.000 0.997 9 G HN 1.971 nan 8.290 nan 0.000 0.533 10 G N -1.907 106.839 108.800 -0.090 0.000 2.265 10 G HA2 0.346 4.305 3.960 -0.001 0.000 0.246 10 G HA3 0.346 4.305 3.960 -0.001 0.000 0.246 10 G C -1.324 173.535 174.900 -0.068 0.000 1.299 10 G CA -0.121 44.928 45.100 -0.085 0.000 1.117 10 G HN 1.403 nan 8.290 nan 0.000 0.485 11 L N 0.368 121.568 121.223 -0.038 0.000 2.289 11 L HA 0.870 5.210 4.340 -0.001 0.000 0.285 11 L C -0.089 176.787 176.870 0.010 0.000 1.049 11 L CA -0.737 54.106 54.840 0.006 0.000 0.804 11 L CB 1.442 43.542 42.059 0.068 0.000 1.195 11 L HN 1.308 nan 8.230 nan 0.000 0.428 12 V N 5.155 125.080 119.914 0.018 0.000 2.733 12 V HA 0.450 4.570 4.120 -0.001 0.000 0.306 12 V C -0.878 175.232 176.094 0.027 0.000 1.084 12 V CA -0.676 61.626 62.300 0.003 0.000 0.905 12 V CB 2.109 33.908 31.823 -0.039 0.000 1.010 12 V HN 0.833 nan 8.190 nan 0.000 0.424 13 Q N 5.928 125.742 119.800 0.023 0.000 2.373 13 Q HA 0.341 4.681 4.340 -0.001 0.000 0.255 13 Q C -2.427 173.584 176.000 0.019 0.000 0.980 13 Q CA -1.858 53.962 55.803 0.028 0.000 0.882 13 Q CB 0.355 29.104 28.738 0.018 0.000 1.249 13 Q HN 0.519 nan 8.270 nan 0.000 0.438 14 P HA -0.022 nan 4.420 nan 0.000 0.265 14 P C 0.721 178.029 177.300 0.013 0.000 1.187 14 P CA 1.249 64.363 63.100 0.024 0.000 0.766 14 P CB 0.344 32.059 31.700 0.025 0.000 0.820 15 G N 1.566 110.374 108.800 0.014 0.000 2.268 15 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.240 15 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.240 15 G C 0.561 175.458 174.900 -0.005 0.000 1.010 15 G CA -0.234 44.870 45.100 0.007 0.000 0.618 15 G HN 0.530 nan 8.290 nan 0.000 0.516 16 N N 0.773 119.466 118.700 -0.012 0.000 2.317 16 N HA 0.596 5.335 4.740 -0.001 0.000 0.245 16 N C 0.283 175.762 175.510 -0.051 0.000 1.294 16 N CA 0.432 53.465 53.050 -0.029 0.000 0.924 16 N CB 0.836 39.305 38.487 -0.030 0.000 1.186 16 N HN 0.294 nan 8.380 nan 0.000 0.495 17 S N -0.214 115.444 115.700 -0.071 0.000 2.638 17 S HA 0.713 5.183 4.470 -0.001 0.000 0.298 17 S C -0.868 173.647 174.600 -0.142 0.000 1.111 17 S CA -0.524 57.609 58.200 -0.111 0.000 1.027 17 S CB 1.232 64.370 63.200 -0.103 0.000 1.064 17 S HN 0.387 nan 8.310 nan 0.000 0.525 18 L N 1.922 123.018 121.223 -0.211 0.000 2.472 18 L HA 0.573 4.913 4.340 -0.001 0.000 0.260 18 L C -0.915 175.788 176.870 -0.279 0.000 0.963 18 L CA -0.382 54.322 54.840 -0.227 0.000 0.829 18 L CB 1.923 43.828 42.059 -0.258 0.000 1.348 18 L HN 0.687 nan 8.230 nan 0.000 0.408 19 R N 4.654 125.028 120.500 -0.210 0.000 2.387 19 R HA 0.743 5.083 4.340 -0.001 0.000 0.314 19 R C -1.512 174.690 176.300 -0.164 0.000 0.958 19 R CA -0.599 55.385 56.100 -0.194 0.000 0.846 19 R CB 0.927 31.160 30.300 -0.112 0.000 1.147 19 R HN 0.763 nan 8.270 nan 0.000 0.447 20 L N 2.741 123.819 121.223 -0.242 0.000 2.360 20 L HA 0.497 4.837 4.340 -0.001 0.000 0.271 20 L C 0.086 176.987 176.870 0.052 0.000 1.057 20 L CA -0.773 53.962 54.840 -0.175 0.000 0.803 20 L CB 1.815 43.622 42.059 -0.420 0.000 1.207 20 L HN 0.766 nan 8.230 nan 0.000 0.445 21 S N 0.197 115.970 115.700 0.121 0.000 2.548 21 S HA 0.508 4.978 4.470 -0.001 0.000 0.286 21 S C -1.000 173.666 174.600 0.111 0.000 1.098 21 S CA -0.797 57.435 58.200 0.053 0.000 0.930 21 S CB 1.897 65.068 63.200 -0.049 0.000 1.070 21 S HN 0.700 nan 8.310 nan 0.000 0.480 22 c N 3.249 121.832 118.600 -0.029 0.000 2.316 22 c HA 0.821 5.391 4.570 -0.001 0.000 0.324 22 c C 0.459 174.429 174.090 -0.199 0.000 1.226 22 c CA -0.145 56.130 56.329 -0.089 0.000 1.450 22 c CB -0.740 41.639 42.510 -0.218 0.000 2.123 22 c HN 1.151 nan 8.230 nan 0.000 0.454 23 A N 5.013 127.738 122.820 -0.159 0.000 2.320 23 A HA 0.701 5.021 4.320 -0.001 0.000 0.287 23 A C 0.437 177.908 177.584 -0.189 0.000 1.181 23 A CA 0.123 52.041 52.037 -0.199 0.000 0.831 23 A CB 0.365 19.281 19.000 -0.140 0.000 1.102 23 A HN 1.197 nan 8.150 nan 0.000 0.513 24 T N -0.143 114.235 114.554 -0.293 0.000 2.887 24 T HA 0.800 5.149 4.350 -0.001 0.000 0.288 24 T C -0.313 174.179 174.700 -0.347 0.000 1.021 24 T CA 0.009 61.954 62.100 -0.258 0.000 1.000 24 T CB 1.470 70.176 68.868 -0.270 0.000 1.034 24 T HN 1.725 nan 8.240 nan 0.000 0.467 25 S N 0.375 115.920 115.700 -0.259 0.000 2.570 25 S HA 0.750 5.219 4.470 -0.001 0.000 0.270 25 S C 0.648 175.144 174.600 -0.173 0.000 1.149 25 S CA -0.075 57.965 58.200 -0.268 0.000 0.837 25 S CB 1.107 64.215 63.200 -0.154 0.000 1.124 25 S HN 2.460 nan 8.310 nan 0.000 0.465 26 G N 0.294 109.001 108.800 -0.155 0.000 2.176 26 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.232 26 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.232 26 G C -0.239 174.739 174.900 0.130 0.000 0.986 26 G CA 0.394 45.491 45.100 -0.004 0.000 0.643 26 G HN 1.987 nan 8.290 nan 0.000 0.522 27 F N -2.150 117.759 119.950 -0.069 0.000 2.741 27 F HA 0.739 5.265 4.527 -0.001 0.000 0.313 27 F C -0.156 175.704 175.800 0.100 0.000 1.153 27 F CA -1.020 56.978 58.000 -0.003 0.000 0.931 27 F CB 0.478 39.414 39.000 -0.107 0.000 1.335 27 F HN -0.018 nan 8.300 nan 0.000 0.460 28 T N 3.229 117.986 114.554 0.339 0.000 2.775 28 T HA 0.090 4.439 4.350 -0.001 0.000 0.287 28 T C 0.680 175.620 174.700 0.400 0.000 0.909 28 T CA 0.052 62.305 62.100 0.254 0.000 1.081 28 T CB -0.358 68.648 68.868 0.230 0.000 0.891 28 T HN 0.565 nan 8.240 nan 0.000 0.544 29 F N 4.083 124.013 119.950 -0.034 0.000 2.065 29 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 29 F C 2.670 178.625 175.800 0.258 0.000 1.112 29 F CA 2.249 60.263 58.000 0.024 0.000 1.212 29 F CB -0.869 38.037 39.000 -0.156 0.000 0.975 29 F HN 0.585 nan 8.300 nan 0.000 0.476 30 T N -2.829 111.813 114.554 0.147 0.000 3.051 30 T HA -0.131 4.218 4.350 -0.001 0.000 0.269 30 T C 1.426 176.173 174.700 0.078 0.000 1.127 30 T CA 1.344 63.505 62.100 0.101 0.000 1.107 30 T CB -0.571 68.428 68.868 0.217 0.000 0.898 30 T HN 0.200 nan 8.240 nan 0.000 0.517 31 D N -0.083 120.387 120.400 0.116 0.000 2.347 31 D HA 0.147 4.786 4.640 -0.001 0.000 0.213 31 D C -0.462 175.741 176.300 -0.161 0.000 0.985 31 D CA 0.486 54.466 54.000 -0.034 0.000 0.879 31 D CB 0.026 40.782 40.800 -0.074 0.000 0.919 31 D HN 0.532 nan 8.370 nan 0.000 0.526 32 Y N -0.400 119.931 120.300 0.052 0.000 2.393 32 Y HA 0.252 4.802 4.550 -0.000 0.000 0.341 32 Y C -0.022 175.916 175.900 0.064 0.000 0.988 32 Y CA -1.282 56.855 58.100 0.060 0.000 1.078 32 Y CB 0.876 39.375 38.460 0.065 0.000 1.203 32 Y HN -0.204 nan 8.280 nan 0.000 0.453 33 Y N 3.038 123.312 120.300 -0.045 0.000 2.578 33 Y HA 0.130 4.679 4.550 -0.001 0.000 0.339 33 Y C 0.145 175.982 175.900 -0.106 0.000 1.231 33 Y CA -0.568 57.440 58.100 -0.154 0.000 1.461 33 Y CB 0.302 38.575 38.460 -0.311 0.000 1.323 33 Y HN 0.318 nan 8.280 nan 0.000 0.590 34 M N 2.198 121.812 119.600 0.024 0.000 2.253 34 M HA 0.319 4.798 4.480 -0.001 0.000 0.314 34 M C -0.530 175.754 176.300 -0.027 0.000 1.019 34 M CA -0.634 54.630 55.300 -0.060 0.000 0.932 34 M CB 1.822 34.390 32.600 -0.054 0.000 1.606 34 M HN 0.467 nan 8.290 nan 0.000 0.430 35 S N 1.684 117.255 115.700 -0.214 0.000 2.537 35 S HA 0.672 5.141 4.470 -0.001 0.000 0.301 35 S C -1.425 173.004 174.600 -0.286 0.000 1.092 35 S CA -0.549 57.607 58.200 -0.073 0.000 1.048 35 S CB 1.308 64.483 63.200 -0.040 0.000 1.053 35 S HN 0.587 nan 8.310 nan 0.000 0.501 36 W N 1.510 122.768 121.300 -0.070 0.000 2.551 36 W HA 0.668 5.327 4.660 -0.001 0.000 0.330 36 W C -0.850 175.652 176.519 -0.028 0.000 1.063 36 W CA -0.454 56.879 57.345 -0.020 0.000 1.222 36 W CB 1.255 30.743 29.460 0.046 0.000 1.349 36 W HN 0.270 nan 8.180 nan 0.000 0.536 37 V N 3.865 124.026 119.914 0.411 0.000 2.760 37 V HA 0.557 4.677 4.120 -0.001 0.000 0.309 37 V C -0.315 176.007 176.094 0.380 0.000 1.077 37 V CA -1.302 61.234 62.300 0.393 0.000 0.910 37 V CB 1.834 33.969 31.823 0.520 0.000 1.008 37 V HN 0.613 nan 8.190 nan 0.000 0.424 38 R N 3.090 123.677 120.500 0.145 0.000 2.873 38 R HA 0.868 5.208 4.340 -0.001 0.000 0.264 38 R C -0.949 175.359 176.300 0.013 0.000 1.026 38 R CA -0.914 55.072 56.100 -0.189 0.000 1.002 38 R CB 2.230 32.005 30.300 -0.876 0.000 1.174 38 R HN 0.649 nan 8.270 nan 0.000 0.488 39 Q N 1.699 121.483 119.800 -0.028 0.000 2.526 39 Q HA 0.360 4.699 4.340 -0.001 0.000 0.238 39 Q C -2.698 173.320 176.000 0.030 0.000 0.866 39 Q CA -2.038 53.812 55.803 0.079 0.000 0.801 39 Q CB 2.469 31.344 28.738 0.229 0.000 1.380 39 Q HN 0.465 nan 8.270 nan 0.000 0.446 40 P HA 0.140 nan 4.420 nan 0.000 0.269 40 P C -2.566 174.766 177.300 0.054 0.000 1.215 40 P CA -0.942 62.182 63.100 0.038 0.000 0.780 40 P CB -0.002 31.725 31.700 0.046 0.000 0.898 41 P HA 0.024 nan 4.420 nan 0.000 0.261 41 P C 1.062 178.399 177.300 0.061 0.000 1.183 41 P CA 1.427 64.562 63.100 0.059 0.000 0.761 41 P CB -0.091 31.645 31.700 0.060 0.000 0.785 42 G N 1.623 110.458 108.800 0.058 0.000 2.234 42 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.260 42 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.260 42 G C 0.485 175.413 174.900 0.046 0.000 0.987 42 G CA 0.167 45.297 45.100 0.051 0.000 0.625 42 G HN 0.486 nan 8.290 nan 0.000 0.532 43 K N 0.244 120.674 120.400 0.050 0.000 2.531 43 K HA 0.877 5.197 4.320 -0.001 0.000 0.265 43 K C 0.684 177.314 176.600 0.050 0.000 1.045 43 K CA 0.103 56.419 56.287 0.047 0.000 1.040 43 K CB 0.519 33.048 32.500 0.048 0.000 1.436 43 K HN 0.653 nan 8.250 nan 0.000 0.571 44 A N 0.507 123.359 122.820 0.053 0.000 2.269 44 A HA 0.542 4.862 4.320 -0.001 0.000 0.319 44 A C -0.170 177.464 177.584 0.084 0.000 1.110 44 A CA -0.639 51.432 52.037 0.057 0.000 0.847 44 A CB 0.132 19.163 19.000 0.052 0.000 1.161 44 A HN 0.498 nan 8.150 nan 0.000 0.497 45 L N 1.049 122.330 121.223 0.096 0.000 2.410 45 L HA 0.243 4.583 4.340 -0.001 0.000 0.273 45 L C 0.575 177.557 176.870 0.188 0.000 1.152 45 L CA 0.335 55.271 54.840 0.159 0.000 0.855 45 L CB 0.440 42.600 42.059 0.169 0.000 1.129 45 L HN 0.809 nan 8.230 nan 0.000 0.463 46 E N 3.747 124.074 120.200 0.213 0.000 2.216 46 E HA 0.097 4.447 4.350 -0.001 0.000 0.260 46 E C -1.296 175.488 176.600 0.307 0.000 0.880 46 E CA -0.834 55.699 56.400 0.222 0.000 0.765 46 E CB 1.063 30.845 29.700 0.136 0.000 1.174 46 E HN 0.480 nan 8.360 nan 0.000 0.417 47 W N 6.377 127.793 121.300 0.192 0.000 2.264 47 W HA 0.060 4.720 4.660 -0.001 0.000 0.331 47 W C -0.192 176.446 176.519 0.198 0.000 1.364 47 W CA 0.204 57.685 57.345 0.228 0.000 1.253 47 W CB 0.557 30.148 29.460 0.218 0.000 1.215 47 W HN 0.678 nan 8.180 nan 0.000 0.561 48 L N 5.088 126.032 121.223 -0.465 0.000 2.388 48 L HA 0.457 4.797 4.340 -0.001 0.000 0.209 48 L C 1.241 177.609 176.870 -0.836 0.000 1.061 48 L CA 0.691 55.300 54.840 -0.383 0.000 0.834 48 L CB -0.435 41.632 42.059 0.013 0.000 1.029 48 L HN 0.660 nan 8.230 nan 0.000 0.473 49 G N -0.286 107.571 108.800 -1.571 0.000 2.328 49 G HA2 0.337 4.297 3.960 -0.001 0.000 0.299 49 G HA3 0.337 4.297 3.960 -0.001 0.000 0.299 49 G C -1.912 172.743 174.900 -0.409 0.000 1.435 49 G CA -0.464 43.852 45.100 -1.306 0.000 0.865 49 G HN -0.094 nan 8.290 nan 0.000 0.601 50 F N -0.870 119.133 119.950 0.089 0.000 2.664 50 F HA 0.925 5.451 4.527 -0.001 0.000 0.317 50 F C -0.820 175.016 175.800 0.060 0.000 1.108 50 F CA -2.392 55.732 58.000 0.206 0.000 0.957 50 F CB 1.116 40.378 39.000 0.437 0.000 1.365 50 F HN 0.761 nan 8.300 nan 0.000 0.475 51 I N 0.507 121.333 120.570 0.426 0.000 3.445 51 I HA 0.606 4.776 4.170 -0.001 0.000 0.303 51 I C 1.271 177.293 176.117 -0.157 0.000 1.129 51 I CA -0.382 61.026 61.300 0.179 0.000 0.989 51 I CB 1.929 40.020 38.000 0.152 0.000 1.314 51 I HN 1.135 nan 8.210 nan 0.000 0.488 52 A N 1.906 124.558 122.820 -0.280 0.000 3.405 52 A HA -0.348 3.972 4.320 -0.001 0.000 0.235 52 A C 1.571 179.051 177.584 -0.175 0.000 1.099 52 A CA 2.582 54.514 52.037 -0.176 0.000 1.096 52 A CB -1.554 17.383 19.000 -0.104 0.000 1.338 52 A HN 0.727 nan 8.150 nan 0.000 0.641 53 K N -1.010 119.266 120.400 -0.206 0.000 2.444 53 K HA 0.293 4.613 4.320 -0.001 0.000 0.193 53 K C 1.270 177.747 176.600 -0.205 0.000 1.024 53 K CA 0.989 57.172 56.287 -0.173 0.000 1.077 53 K CB -0.369 32.021 32.500 -0.182 0.000 0.833 53 K HN 1.706 nan 8.250 nan 0.000 0.517 54 G N 1.627 110.235 108.800 -0.320 0.000 2.171 54 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.238 54 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.238 54 G C -0.258 174.543 174.900 -0.165 0.000 1.039 54 G CA -0.086 44.849 45.100 -0.275 0.000 0.759 54 G HN 0.224 nan 8.290 nan 0.000 0.501 55 Y N -1.341 118.896 120.300 -0.105 0.000 3.617 55 Y HA -0.292 4.258 4.550 -0.001 0.000 0.215 55 Y C 1.818 177.677 175.900 -0.068 0.000 1.178 55 Y CA 1.420 59.458 58.100 -0.105 0.000 1.517 55 Y CB -2.813 35.618 38.460 -0.047 0.000 1.457 55 Y HN 1.039 nan 8.280 nan 0.000 0.615 56 T N -2.131 112.433 114.554 0.016 0.000 2.813 56 T HA 0.533 4.883 4.350 -0.001 0.000 0.297 56 T C 0.685 175.422 174.700 0.062 0.000 1.036 56 T CA -0.217 61.908 62.100 0.041 0.000 1.044 56 T CB 2.015 70.895 68.868 0.021 0.000 0.993 56 T HN 0.444 nan 8.240 nan 0.000 0.535 57 T N -0.879 113.706 114.554 0.050 0.000 2.912 57 T HA 0.718 5.067 4.350 -0.001 0.000 0.288 57 T C -1.060 173.536 174.700 -0.174 0.000 1.030 57 T CA -1.011 61.057 62.100 -0.054 0.000 1.020 57 T CB 1.800 70.593 68.868 -0.126 0.000 1.056 57 T HN 0.688 nan 8.240 nan 0.000 0.480 58 E N 0.726 120.668 120.200 -0.431 0.000 2.383 58 E HA 0.471 4.821 4.350 -0.001 0.000 0.275 58 E C -1.647 174.499 176.600 -0.755 0.000 0.918 58 E CA -0.588 55.529 56.400 -0.472 0.000 0.764 58 E CB 2.319 31.826 29.700 -0.321 0.000 1.252 58 E HN 0.758 nan 8.360 nan 0.000 0.449 59 Y N -0.519 119.784 120.300 0.004 0.000 2.581 59 Y HA 0.298 4.848 4.550 -0.001 0.000 0.345 59 Y C 0.534 176.456 175.900 0.037 0.000 1.036 59 Y CA -0.982 57.071 58.100 -0.079 0.000 1.042 59 Y CB 1.745 40.174 38.460 -0.052 0.000 1.289 59 Y HN 0.444 nan 8.280 nan 0.000 0.471 60 S N 0.339 116.119 115.700 0.133 0.000 2.592 60 S HA 0.494 4.963 4.470 -0.001 0.000 0.271 60 S C 1.135 175.798 174.600 0.104 0.000 1.326 60 S CA -0.178 58.142 58.200 0.201 0.000 1.024 60 S CB 1.448 64.751 63.200 0.171 0.000 0.921 60 S HN 0.957 nan 8.310 nan 0.000 0.527 61 A N 2.576 125.453 122.820 0.094 0.000 1.917 61 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 61 A C 2.443 180.016 177.584 -0.019 0.000 1.182 61 A CA 2.249 54.310 52.037 0.041 0.000 0.633 61 A CB -1.820 17.206 19.000 0.042 0.000 0.819 61 A HN 1.509 nan 8.150 nan 0.000 0.448 62 S N -0.472 115.212 115.700 -0.027 0.000 2.465 62 S HA -0.086 4.384 4.470 -0.001 0.000 0.241 62 S C 1.308 175.776 174.600 -0.220 0.000 1.000 62 S CA 1.546 59.693 58.200 -0.089 0.000 0.964 62 S CB -0.747 62.419 63.200 -0.056 0.000 0.763 62 S HN 1.290 nan 8.310 nan 0.000 0.512 63 V N -3.867 115.894 119.914 -0.255 0.000 3.398 63 V HA 0.412 4.532 4.120 -0.001 0.000 0.298 63 V C 0.252 176.152 176.094 -0.323 0.000 1.496 63 V CA -0.775 61.235 62.300 -0.484 0.000 1.044 63 V CB -0.533 30.862 31.823 -0.713 0.000 0.880 63 V HN 0.130 nan 8.190 nan 0.000 0.443 64 K N 2.076 122.377 120.400 -0.164 0.000 2.511 64 K HA 0.224 4.543 4.320 -0.001 0.000 0.277 64 K C 1.381 177.891 176.600 -0.150 0.000 1.025 64 K CA 1.355 57.574 56.287 -0.114 0.000 1.112 64 K CB 0.092 32.588 32.500 -0.006 0.000 0.859 64 K HN 0.922 nan 8.250 nan 0.000 0.485 65 G N 2.738 111.425 108.800 -0.189 0.000 2.168 65 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.263 65 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.263 65 G C 0.793 175.624 174.900 -0.115 0.000 0.977 65 G CA 0.842 45.866 45.100 -0.128 0.000 0.659 65 G HN 0.718 nan 8.290 nan 0.000 0.533 66 R N -1.892 118.523 120.500 -0.141 0.000 2.444 66 R HA 0.435 4.775 4.340 -0.001 0.000 0.201 66 R C 0.026 176.460 176.300 0.224 0.000 0.861 66 R CA -0.006 56.084 56.100 -0.017 0.000 1.034 66 R CB 0.409 30.656 30.300 -0.089 0.000 1.347 66 R HN 0.163 nan 8.270 nan 0.000 0.659 67 F N 0.189 119.970 119.950 -0.280 0.000 2.458 67 F HA 0.506 5.033 4.527 -0.001 0.000 0.330 67 F C 0.173 175.699 175.800 -0.456 0.000 1.082 67 F CA -0.878 56.943 58.000 -0.299 0.000 0.995 67 F CB 2.016 40.876 39.000 -0.233 0.000 1.170 67 F HN -0.272 nan 8.300 nan 0.000 0.478 68 T N 3.663 118.151 114.554 -0.110 0.000 2.900 68 T HA 0.702 5.052 4.350 -0.001 0.000 0.295 68 T C -0.601 174.181 174.700 0.136 0.000 1.044 68 T CA -0.445 61.630 62.100 -0.043 0.000 0.995 68 T CB 1.526 70.379 68.868 -0.026 0.000 1.072 68 T HN 0.286 nan 8.240 nan 0.000 0.473 69 I N 2.785 123.578 120.570 0.372 0.000 2.441 69 I HA 0.634 4.804 4.170 -0.001 0.000 0.295 69 I C 0.160 176.445 176.117 0.279 0.000 0.994 69 I CA -0.538 60.967 61.300 0.342 0.000 1.144 69 I CB 1.971 40.230 38.000 0.433 0.000 1.314 69 I HN 0.684 nan 8.210 nan 0.000 0.445 70 S N 6.003 121.877 115.700 0.290 0.000 2.651 70 S HA 0.824 5.294 4.470 -0.001 0.000 0.279 70 S C -1.057 173.744 174.600 0.336 0.000 1.148 70 S CA -1.001 57.341 58.200 0.236 0.000 0.837 70 S CB 2.535 65.817 63.200 0.136 0.000 1.138 70 S HN 0.767 nan 8.310 nan 0.000 0.478 71 R N 0.501 121.145 120.500 0.241 0.000 2.548 71 R HA 0.522 4.861 4.340 -0.001 0.000 0.280 71 R C -2.096 174.329 176.300 0.207 0.000 1.061 71 R CA -0.656 55.613 56.100 0.281 0.000 0.915 71 R CB 1.371 31.779 30.300 0.180 0.000 1.210 71 R HN 0.570 nan 8.270 nan 0.000 0.442 72 D N 2.282 122.849 120.400 0.280 0.000 2.411 72 D HA 0.145 4.785 4.640 -0.001 0.000 0.225 72 D C -0.218 176.153 176.300 0.118 0.000 1.156 72 D CA -0.290 53.811 54.000 0.168 0.000 0.874 72 D CB 0.784 41.711 40.800 0.212 0.000 1.034 72 D HN 0.686 nan 8.370 nan 0.000 0.502 73 N N 0.836 119.593 118.700 0.096 0.000 2.457 73 N HA -0.126 4.613 4.740 -0.001 0.000 0.180 73 N C 1.503 177.071 175.510 0.097 0.000 1.050 73 N CA 0.491 53.638 53.050 0.162 0.000 0.906 73 N CB 0.310 38.829 38.487 0.052 0.000 0.968 73 N HN 0.314 nan 8.380 nan 0.000 0.445 74 S N -0.670 115.052 115.700 0.037 0.000 2.548 74 S HA 0.108 4.578 4.470 -0.001 0.000 0.215 74 S C 1.402 175.979 174.600 -0.038 0.000 0.976 74 S CA 0.136 58.341 58.200 0.008 0.000 0.908 74 S CB 0.390 63.597 63.200 0.012 0.000 0.781 74 S HN 0.219 nan 8.310 nan 0.000 0.519 75 Q N 0.144 119.898 119.800 -0.077 0.000 2.185 75 Q HA 0.319 4.658 4.340 -0.001 0.000 0.234 75 Q C -0.487 175.332 176.000 -0.302 0.000 0.819 75 Q CA 0.091 55.810 55.803 -0.140 0.000 0.961 75 Q CB 0.852 29.536 28.738 -0.090 0.000 1.140 75 Q HN 0.502 nan 8.270 nan 0.000 0.492 76 S N 0.732 116.167 115.700 -0.442 0.000 3.749 76 S HA -0.150 4.319 4.470 -0.001 0.000 0.348 76 S C -0.198 173.647 174.600 -1.260 0.000 1.045 76 S CA 0.440 57.968 58.200 -1.120 0.000 1.051 76 S CB -1.464 61.256 63.200 -0.799 0.000 0.898 76 S HN 0.352 nan 8.310 nan 0.000 0.472 77 I N 0.917 121.016 120.570 -0.785 0.000 2.441 77 I HA 0.592 4.762 4.170 -0.001 0.000 0.295 77 I C -0.017 175.896 176.117 -0.338 0.000 0.994 77 I CA -0.946 60.016 61.300 -0.564 0.000 1.144 77 I CB 1.523 39.234 38.000 -0.482 0.000 1.314 77 I HN 0.169 nan 8.210 nan 0.000 0.445 78 L N 6.782 127.855 121.223 -0.250 0.000 2.334 78 L HA 0.545 4.884 4.340 -0.001 0.000 0.275 78 L C -1.409 175.426 176.870 -0.058 0.000 1.036 78 L CA -0.019 54.837 54.840 0.027 0.000 0.807 78 L CB 0.963 43.059 42.059 0.060 0.000 1.231 78 L HN 0.315 nan 8.230 nan 0.000 0.438 79 Y N 4.014 124.566 120.300 0.419 0.000 2.570 79 Y HA 0.703 5.253 4.550 -0.001 0.000 0.345 79 Y C -0.932 175.124 175.900 0.260 0.000 1.014 79 Y CA -0.800 57.491 58.100 0.317 0.000 1.063 79 Y CB 1.995 40.525 38.460 0.118 0.000 1.272 79 Y HN 0.501 nan 8.280 nan 0.000 0.477 80 L N 2.661 123.854 121.223 -0.050 0.000 2.446 80 L HA 0.488 4.828 4.340 -0.001 0.000 0.268 80 L C -1.116 175.499 176.870 -0.425 0.000 0.975 80 L CA -0.595 53.910 54.840 -0.559 0.000 0.848 80 L CB 1.402 42.493 42.059 -1.614 0.000 1.225 80 L HN 0.649 nan 8.230 nan 0.000 0.410 81 Q N 4.212 123.837 119.800 -0.291 0.000 2.235 81 Q HA 0.861 5.200 4.340 -0.001 0.000 0.250 81 Q C -1.778 173.954 176.000 -0.446 0.000 0.909 81 Q CA 0.025 55.651 55.803 -0.295 0.000 0.910 81 Q CB 1.294 29.931 28.738 -0.168 0.000 1.223 81 Q HN 0.718 nan 8.270 nan 0.000 0.432 82 L N 2.821 124.081 121.223 0.062 0.000 2.735 82 L HA 0.457 4.797 4.340 -0.001 0.000 0.258 82 L C -1.039 175.874 176.870 0.071 0.000 0.920 82 L CA -0.677 54.218 54.840 0.092 0.000 0.958 82 L CB 2.019 44.102 42.059 0.039 0.000 1.499 82 L HN 0.562 nan 8.230 nan 0.000 0.441 83 R N 0.595 121.147 120.500 0.087 0.000 2.782 83 R HA 0.713 5.053 4.340 -0.001 0.000 0.258 83 R C 0.835 177.182 176.300 0.078 0.000 1.055 83 R CA 0.129 56.268 56.100 0.065 0.000 1.065 83 R CB 1.204 31.532 30.300 0.048 0.000 1.172 83 R HN 0.695 nan 8.270 nan 0.000 0.510 84 A N 0.817 123.677 122.820 0.067 0.000 2.019 84 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 84 A C 1.075 178.711 177.584 0.086 0.000 1.164 84 A CA 1.611 53.694 52.037 0.078 0.000 0.644 84 A CB -0.435 18.606 19.000 0.068 0.000 0.805 84 A HN 0.776 nan 8.150 nan 0.000 0.449 85 E N 0.582 120.828 120.200 0.076 0.000 2.482 85 E HA -0.052 4.298 4.350 -0.001 0.000 0.196 85 E C 0.671 177.335 176.600 0.107 0.000 1.047 85 E CA 0.782 57.227 56.400 0.075 0.000 0.869 85 E CB -0.060 29.669 29.700 0.049 0.000 0.836 85 E HN 0.540 nan 8.360 nan 0.000 0.520 86 D N 0.342 120.831 120.400 0.149 0.000 2.355 86 D HA 0.013 4.653 4.640 -0.001 0.000 0.218 86 D C -0.101 176.372 176.300 0.289 0.000 1.004 86 D CA 0.304 54.462 54.000 0.263 0.000 0.880 86 D CB 0.100 41.093 40.800 0.322 0.000 0.911 86 D HN -0.033 nan 8.370 nan 0.000 0.528 87 S N 0.758 116.568 115.700 0.183 0.000 2.509 87 S HA 0.398 4.868 4.470 -0.001 0.000 0.287 87 S C 0.287 174.980 174.600 0.154 0.000 1.248 87 S CA -0.224 58.073 58.200 0.162 0.000 1.089 87 S CB 0.702 63.968 63.200 0.111 0.000 0.900 87 S HN 0.347 nan 8.310 nan 0.000 0.496 88 A N 3.433 126.375 122.820 0.202 0.000 2.549 88 A HA 0.611 4.931 4.320 -0.001 0.000 0.291 88 A C -0.444 177.205 177.584 0.107 0.000 1.034 88 A CA -1.024 51.056 52.037 0.073 0.000 0.655 88 A CB 0.511 19.431 19.000 -0.134 0.000 1.299 88 A HN 0.490 nan 8.150 nan 0.000 0.427 89 T N 1.416 115.960 114.554 -0.016 0.000 2.832 89 T HA 0.524 4.873 4.350 -0.001 0.000 0.296 89 T C -1.109 173.492 174.700 -0.165 0.000 0.968 89 T CA 0.752 62.813 62.100 -0.065 0.000 1.107 89 T CB -0.111 68.654 68.868 -0.172 0.000 0.916 89 T HN 0.331 nan 8.240 nan 0.000 0.517 90 Y N 2.000 122.222 120.300 -0.130 0.000 2.334 90 Y HA 0.423 4.972 4.550 -0.001 0.000 0.336 90 Y C -0.446 175.510 175.900 0.093 0.000 0.960 90 Y CA -1.232 56.908 58.100 0.066 0.000 1.164 90 Y CB 0.761 39.274 38.460 0.089 0.000 1.155 90 Y HN 0.581 nan 8.280 nan 0.000 0.478 91 Y N 2.262 122.841 120.300 0.465 0.000 2.330 91 Y HA 0.446 4.995 4.550 -0.001 0.000 0.336 91 Y C 0.527 176.526 175.900 0.166 0.000 1.036 91 Y CA -1.289 57.029 58.100 0.363 0.000 1.125 91 Y CB 0.941 39.686 38.460 0.475 0.000 1.194 91 Y HN 0.710 nan 8.280 nan 0.000 0.469 92 c N 1.290 119.829 118.600 -0.102 0.000 2.459 92 c HA 0.976 5.545 4.570 -0.001 0.000 0.374 92 c C 0.117 173.945 174.090 -0.438 0.000 1.241 92 c CA -0.627 55.241 56.329 -0.768 0.000 2.352 92 c CB -0.056 41.763 42.510 -1.152 0.000 2.490 92 c HN 1.013 nan 8.230 nan 0.000 0.583 93 A N 2.831 125.271 122.820 -0.633 0.000 2.517 93 A HA 0.703 5.023 4.320 -0.001 0.000 0.297 93 A C -0.474 176.707 177.584 -0.670 0.000 1.050 93 A CA -0.628 50.956 52.037 -0.754 0.000 0.694 93 A CB 0.845 18.979 19.000 -1.443 0.000 1.277 93 A HN 1.047 nan 8.150 nan 0.000 0.400 94 R N 1.885 122.093 120.500 -0.487 0.000 2.404 94 R HA 0.147 4.487 4.340 -0.001 0.000 0.315 94 R C -0.480 175.613 176.300 -0.345 0.000 1.032 94 R CA -0.003 55.861 56.100 -0.394 0.000 0.992 94 R CB 0.278 30.246 30.300 -0.553 0.000 0.959 94 R HN 0.853 nan 8.270 nan 0.000 0.428 95 D N 3.310 123.579 120.400 -0.217 0.000 2.430 95 D HA 0.137 4.776 4.640 -0.001 0.000 0.285 95 D C 0.597 176.974 176.300 0.129 0.000 1.210 95 D CA -0.459 53.513 54.000 -0.046 0.000 1.080 95 D CB 0.474 41.279 40.800 0.008 0.000 1.134 95 D HN 0.526 nan 8.370 nan 0.000 0.562 96 I N -1.199 119.360 120.570 -0.018 0.000 3.004 96 I HA 0.225 4.395 4.170 -0.001 0.000 0.287 96 I C 0.098 176.066 176.117 -0.248 0.000 1.144 96 I CA -0.351 60.854 61.300 -0.158 0.000 1.353 96 I CB 0.951 38.711 38.000 -0.401 0.000 1.417 96 I HN 0.146 nan 8.210 nan 0.000 0.602 97 S N 2.102 117.605 115.700 -0.328 0.000 2.395 97 S HA 0.499 4.968 4.470 -0.001 0.000 0.207 97 S C -2.214 172.189 174.600 -0.329 0.000 1.454 97 S CA -1.015 56.888 58.200 -0.496 0.000 1.211 97 S CB 1.113 63.649 63.200 -1.106 0.000 1.093 97 S HN 0.621 nan 8.310 nan 0.000 0.472 98 P HA 0.206 nan 4.420 nan 0.000 0.240 98 P C 0.836 178.057 177.300 -0.131 0.000 1.190 98 P CA 0.235 63.216 63.100 -0.198 0.000 0.781 98 P CB 0.200 31.773 31.700 -0.211 0.000 0.931 99 S N -1.288 114.336 115.700 -0.126 0.000 2.535 99 S HA 0.233 4.703 4.470 -0.001 0.000 0.214 99 S C 0.378 174.925 174.600 -0.088 0.000 0.980 99 S CA -0.195 57.952 58.200 -0.088 0.000 0.907 99 S CB -0.365 62.793 63.200 -0.071 0.000 0.790 99 S HN 0.142 nan 8.310 nan 0.000 0.510 100 F N 1.650 121.607 119.950 0.012 0.000 2.309 100 F HA 0.394 4.921 4.527 -0.001 0.000 0.366 100 F C 1.380 177.181 175.800 0.001 0.000 1.104 100 F CA -1.097 56.865 58.000 -0.064 0.000 1.179 100 F CB 0.757 39.625 39.000 -0.221 0.000 1.437 100 F HN 0.149 nan 8.300 nan 0.000 0.528 101 A N 3.471 126.344 122.820 0.087 0.000 2.015 101 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 101 A C -0.206 177.133 177.584 -0.408 0.000 1.163 101 A CA 1.249 53.188 52.037 -0.164 0.000 0.646 101 A CB -0.243 18.631 19.000 -0.211 0.000 0.806 101 A HN 0.659 nan 8.150 nan 0.000 0.448 102 Y N -3.471 116.842 120.300 0.022 0.000 2.504 102 Y HA 0.515 5.065 4.550 -0.001 0.000 0.344 102 Y C -0.940 174.991 175.900 0.051 0.000 1.023 102 Y CA -1.108 57.035 58.100 0.072 0.000 1.020 102 Y CB 1.250 39.645 38.460 -0.109 0.000 1.282 102 Y HN 0.244 nan 8.280 nan 0.000 0.454 103 W N 0.417 121.783 121.300 0.110 0.000 2.882 103 W HA 0.744 5.404 4.660 -0.001 0.000 0.345 103 W C 0.269 176.855 176.519 0.111 0.000 1.125 103 W CA -1.398 55.992 57.345 0.074 0.000 1.167 103 W CB 1.171 30.644 29.460 0.023 0.000 1.431 103 W HN 0.689 nan 8.180 nan 0.000 0.543 104 G N 0.699 109.718 108.800 0.366 0.000 2.588 104 G HA2 0.296 4.256 3.960 -0.001 0.000 0.281 104 G HA3 0.296 4.256 3.960 -0.001 0.000 0.281 104 G C 0.575 175.700 174.900 0.376 0.000 1.236 104 G CA -0.351 44.917 45.100 0.280 0.000 0.969 104 G HN 0.478 nan 8.290 nan 0.000 0.504 105 Q N -0.328 119.620 119.800 0.247 0.000 2.378 105 Q HA 0.205 4.545 4.340 -0.001 0.000 0.205 105 Q C 0.905 177.025 176.000 0.200 0.000 0.954 105 Q CA 1.004 56.945 55.803 0.231 0.000 0.901 105 Q CB -0.528 28.285 28.738 0.126 0.000 0.981 105 Q HN 1.844 nan 8.270 nan 0.000 0.483 106 G N 0.602 109.469 108.800 0.111 0.000 2.767 106 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 106 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 106 G C -0.928 173.912 174.900 -0.101 0.000 1.213 106 G CA -0.012 44.976 45.100 -0.187 0.000 0.803 106 G HN 0.400 nan 8.290 nan 0.000 0.603 107 T N 1.108 115.630 114.554 -0.053 0.000 2.797 107 T HA 0.584 4.934 4.350 -0.001 0.000 0.279 107 T C 0.173 174.867 174.700 -0.009 0.000 0.991 107 T CA -0.504 61.583 62.100 -0.021 0.000 0.979 107 T CB 1.106 69.979 68.868 0.008 0.000 0.943 107 T HN 1.351 nan 8.240 nan 0.000 0.444 108 L N 6.485 127.689 121.223 -0.031 0.000 2.319 108 L HA 0.589 4.928 4.340 -0.001 0.000 0.280 108 L C -0.792 176.076 176.870 -0.004 0.000 1.099 108 L CA 0.061 54.895 54.840 -0.010 0.000 0.828 108 L CB 0.762 42.789 42.059 -0.054 0.000 1.150 108 L HN 0.462 nan 8.230 nan 0.000 0.442 109 V N 4.350 124.306 119.914 0.070 0.000 2.384 109 V HA 0.460 4.579 4.120 -0.001 0.000 0.287 109 V C 0.052 176.171 176.094 0.042 0.000 1.020 109 V CA -0.461 61.844 62.300 0.010 0.000 0.850 109 V CB 1.584 33.357 31.823 -0.083 0.000 0.987 109 V HN 0.832 nan 8.190 nan 0.000 0.436 110 T N 4.940 119.488 114.554 -0.010 0.000 2.815 110 T HA 0.548 4.898 4.350 -0.001 0.000 0.289 110 T C -0.821 173.901 174.700 0.036 0.000 1.000 110 T CA -0.404 61.700 62.100 0.006 0.000 0.958 110 T CB 1.108 69.927 68.868 -0.080 0.000 0.944 110 T HN 0.326 nan 8.240 nan 0.000 0.442 111 V N 5.042 124.999 119.914 0.071 0.000 2.368 111 V HA 0.679 4.798 4.120 -0.001 0.000 0.266 111 V C 0.393 176.555 176.094 0.114 0.000 1.045 111 V CA -0.429 61.917 62.300 0.077 0.000 0.899 111 V CB 0.677 32.543 31.823 0.072 0.000 1.006 111 V HN 0.939 nan 8.190 nan 0.000 0.470 112 S N 3.096 118.878 115.700 0.136 0.000 2.533 112 S HA 0.637 5.106 4.470 -0.001 0.000 0.271 112 S C 0.675 175.341 174.600 0.110 0.000 1.143 112 S CA 0.164 58.464 58.200 0.165 0.000 0.891 112 S CB 1.994 65.405 63.200 0.352 0.000 1.105 112 S HN 0.919 nan 8.310 nan 0.000 0.468 113 A N 2.507 125.357 122.820 0.050 0.000 2.239 113 A HA 0.541 4.860 4.320 -0.001 0.000 0.209 113 A C 1.213 178.787 177.584 -0.017 0.000 1.171 113 A CA 1.041 53.086 52.037 0.012 0.000 0.768 113 A CB -0.871 18.124 19.000 -0.009 0.000 0.790 113 A HN 1.132 nan 8.150 nan 0.000 0.478 114 A N -0.593 122.203 122.820 -0.041 0.000 2.267 114 A HA 0.560 4.880 4.320 -0.001 0.000 0.276 114 A C 0.536 178.099 177.584 -0.035 0.000 1.336 114 A CA 0.404 52.342 52.037 -0.164 0.000 0.815 114 A CB -0.156 18.502 19.000 -0.570 0.000 1.256 114 A HN 0.292 nan 8.150 nan 0.000 0.512 115 T N 0.167 114.685 114.554 -0.061 0.000 2.887 115 T HA 0.505 4.855 4.350 -0.001 0.000 0.288 115 T C -0.301 174.531 174.700 0.219 0.000 1.021 115 T CA -0.273 61.873 62.100 0.075 0.000 1.000 115 T CB 1.355 70.255 68.868 0.053 0.000 1.034 115 T HN 0.560 nan 8.240 nan 0.000 0.467 116 T N 3.444 118.151 114.554 0.254 0.000 2.834 116 T HA 0.445 4.794 4.350 -0.001 0.000 0.298 116 T C 0.512 175.389 174.700 0.296 0.000 0.966 116 T CA -0.218 62.081 62.100 0.331 0.000 1.141 116 T CB 0.103 69.114 68.868 0.239 0.000 0.905 116 T HN 0.790 nan 8.240 nan 0.000 0.535 117 T N 0.171 114.948 114.554 0.371 0.000 2.886 117 T HA 0.733 5.082 4.350 -0.001 0.000 0.292 117 T C -0.231 174.553 174.700 0.140 0.000 1.012 117 T CA -0.996 61.258 62.100 0.256 0.000 0.982 117 T CB 1.541 70.593 68.868 0.306 0.000 1.018 117 T HN 0.645 nan 8.240 nan 0.000 0.451 118 A N 4.687 127.528 122.820 0.034 0.000 2.351 118 A HA 0.749 5.069 4.320 -0.001 0.000 0.257 118 A C -2.200 175.300 177.584 -0.141 0.000 1.087 118 A CA -1.589 50.382 52.037 -0.109 0.000 0.798 118 A CB -0.300 18.686 19.000 -0.025 0.000 1.033 118 A HN 0.796 nan 8.150 nan 0.000 0.488 119 P HA 0.230 nan 4.420 nan 0.000 0.278 119 P C -0.420 176.794 177.300 -0.143 0.000 1.238 119 P CA -0.122 62.914 63.100 -0.107 0.000 0.794 119 P CB 1.045 32.641 31.700 -0.173 0.000 0.955 120 S N 0.687 116.288 115.700 -0.165 0.000 2.585 120 S HA 0.427 4.897 4.470 -0.001 0.000 0.277 120 S C -0.171 174.171 174.600 -0.429 0.000 1.241 120 S CA -0.526 57.483 58.200 -0.318 0.000 1.041 120 S CB 0.621 63.608 63.200 -0.356 0.000 0.987 120 S HN 0.221 nan 8.310 nan 0.000 0.512 121 V N 4.070 123.664 119.914 -0.534 0.000 2.483 121 V HA 0.445 4.565 4.120 -0.001 0.000 0.297 121 V C -1.444 174.364 176.094 -0.478 0.000 1.027 121 V CA -0.681 61.377 62.300 -0.403 0.000 0.855 121 V CB 0.845 32.533 31.823 -0.225 0.000 0.995 121 V HN 0.794 nan 8.190 nan 0.000 0.424 122 Y N 5.187 125.491 120.300 0.007 0.000 2.528 122 Y HA 0.670 5.220 4.550 -0.001 0.000 0.335 122 Y C -2.327 173.592 175.900 0.032 0.000 1.093 122 Y CA -3.116 54.995 58.100 0.018 0.000 1.134 122 Y CB 1.480 39.952 38.460 0.020 0.000 1.253 122 Y HN 0.409 nan 8.280 nan 0.000 0.478 123 P HA 0.323 nan 4.420 nan 0.000 0.282 123 P C -1.092 176.290 177.300 0.136 0.000 1.249 123 P CA -0.358 62.835 63.100 0.155 0.000 0.806 123 P CB 0.937 32.726 31.700 0.148 0.000 0.984 124 L N 2.757 124.045 121.223 0.108 0.000 2.324 124 L HA 0.496 4.836 4.340 -0.001 0.000 0.274 124 L C -0.173 176.705 176.870 0.015 0.000 1.012 124 L CA -0.771 54.108 54.840 0.064 0.000 0.859 124 L CB 1.141 43.235 42.059 0.059 0.000 1.224 124 L HN 0.172 nan 8.230 nan 0.000 0.429 125 V N 1.053 120.990 119.914 0.038 0.000 2.876 125 V HA 0.696 4.816 4.120 -0.001 0.000 0.312 125 V C -2.433 173.699 176.094 0.063 0.000 1.085 125 V CA -2.349 59.977 62.300 0.044 0.000 0.945 125 V CB 1.325 33.249 31.823 0.167 0.000 1.017 125 V HN 0.420 nan 8.190 nan 0.000 0.428 126 P HA 0.316 nan 4.420 nan 0.000 0.266 126 P C 0.452 177.802 177.300 0.083 0.000 1.193 126 P CA 0.694 63.839 63.100 0.075 0.000 0.770 126 P CB 0.292 32.056 31.700 0.107 0.000 0.836 134 S N -1.228 114.482 115.700 0.017 0.000 2.439 134 S HA 0.322 4.792 4.470 -0.001 0.000 0.224 134 S C 1.291 175.902 174.600 0.017 0.000 1.029 134 S CA 1.446 59.656 58.200 0.016 0.000 0.946 134 S CB -0.299 62.906 63.200 0.008 0.000 0.797 134 S HN 1.811 nan 8.310 nan 0.000 0.504 135 S N -0.236 115.470 115.700 0.009 0.000 2.715 135 S HA 0.832 5.302 4.470 -0.001 0.000 0.307 135 S C -0.925 173.675 174.600 0.000 0.000 1.119 135 S CA -0.569 57.631 58.200 0.001 0.000 0.937 135 S CB 1.692 64.879 63.200 -0.021 0.000 1.150 135 S HN 0.701 nan 8.310 nan 0.000 0.521 136 V N 0.258 120.156 119.914 -0.027 0.000 3.012 136 V HA 0.675 4.795 4.120 -0.001 0.000 0.307 136 V C -1.355 174.646 176.094 -0.155 0.000 1.166 136 V CA -0.248 62.020 62.300 -0.053 0.000 0.974 136 V CB 2.314 34.149 31.823 0.019 0.000 1.040 136 V HN 1.123 nan 8.190 nan 0.000 0.428 137 T N 7.563 122.016 114.554 -0.169 0.000 2.788 137 T HA 0.617 4.967 4.350 -0.001 0.000 0.296 137 T C -0.274 174.256 174.700 -0.283 0.000 1.009 137 T CA -0.139 61.830 62.100 -0.219 0.000 0.949 137 T CB 0.491 69.273 68.868 -0.143 0.000 0.946 137 T HN 0.528 nan 8.240 nan 0.000 0.453 138 L N 1.918 122.892 121.223 -0.415 0.000 2.347 138 L HA 1.011 5.351 4.340 -0.001 0.000 0.268 138 L C 0.795 177.500 176.870 -0.276 0.000 1.019 138 L CA -1.084 53.504 54.840 -0.419 0.000 0.806 138 L CB 1.363 43.032 42.059 -0.649 0.000 1.339 138 L HN 0.751 nan 8.230 nan 0.000 0.463 139 G N -1.139 107.628 108.800 -0.055 0.000 2.506 139 G HA2 0.472 4.432 3.960 -0.001 0.000 0.292 139 G HA3 0.472 4.432 3.960 -0.001 0.000 0.292 139 G C -2.226 172.869 174.900 0.324 0.000 1.425 139 G CA -0.415 44.807 45.100 0.205 0.000 0.788 139 G HN 0.594 nan 8.290 nan 0.000 0.490 140 c N -0.005 118.795 118.600 0.334 0.000 2.408 140 c HA 0.679 5.249 4.570 -0.001 0.000 0.321 140 c C -0.108 174.057 174.090 0.124 0.000 1.245 140 c CA -0.604 55.813 56.329 0.146 0.000 1.523 140 c CB 0.654 43.152 42.510 -0.021 0.000 2.178 140 c HN 0.781 nan 8.230 nan 0.000 0.488 141 L N 5.171 126.473 121.223 0.132 0.000 2.255 141 L HA 0.616 4.955 4.340 -0.001 0.000 0.289 141 L C -0.493 176.446 176.870 0.115 0.000 1.046 141 L CA 0.357 55.287 54.840 0.150 0.000 0.816 141 L CB 0.609 42.790 42.059 0.204 0.000 1.197 141 L HN 0.518 nan 8.230 nan 0.000 0.427 142 V N 6.563 126.541 119.914 0.106 0.000 2.370 142 V HA 0.568 4.688 4.120 -0.001 0.000 0.279 142 V C 0.041 176.264 176.094 0.215 0.000 1.029 142 V CA -0.544 61.810 62.300 0.090 0.000 0.870 142 V CB 0.860 32.716 31.823 0.055 0.000 0.984 142 V HN 0.887 nan 8.190 nan 0.000 0.451 143 K N 2.625 123.125 120.400 0.166 0.000 2.533 143 K HA 0.772 5.091 4.320 -0.001 0.000 0.272 143 K C 0.402 177.053 176.600 0.085 0.000 0.985 143 K CA -0.370 56.019 56.287 0.170 0.000 0.876 143 K CB 2.066 34.653 32.500 0.145 0.000 1.452 143 K HN 0.953 nan 8.250 nan 0.000 0.439 144 G N 0.503 109.299 108.800 -0.007 0.000 2.147 144 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.244 144 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.244 144 G C -0.455 174.410 174.900 -0.059 0.000 1.005 144 G CA 0.942 45.895 45.100 -0.246 0.000 0.713 144 G HN 0.784 nan 8.290 nan 0.000 0.515 145 Y N -1.776 118.598 120.300 0.123 0.000 2.488 145 Y HA 0.853 5.403 4.550 -0.001 0.000 0.325 145 Y C -0.306 175.898 175.900 0.508 0.000 1.204 145 Y CA -2.706 55.460 58.100 0.109 0.000 1.229 145 Y CB 1.315 39.612 38.460 -0.270 0.000 1.274 145 Y HN 0.454 nan 8.280 nan 0.000 0.493 146 F N 3.287 123.506 119.950 0.449 0.000 2.660 146 F HA 0.473 4.999 4.527 -0.001 0.000 0.320 146 F C -2.982 173.077 175.800 0.433 0.000 1.099 146 F CA -1.725 56.538 58.000 0.439 0.000 1.061 146 F CB 1.939 41.130 39.000 0.318 0.000 1.300 146 F HN 0.473 nan 8.300 nan 0.000 0.479 147 P HA 0.304 nan 4.420 nan 0.000 0.332 147 P C -1.031 176.176 177.300 -0.155 0.000 1.298 147 P CA -0.166 62.498 63.100 -0.726 0.000 0.755 147 P CB 1.182 32.395 31.700 -0.811 0.000 1.465 148 E N -0.217 119.726 120.200 -0.429 0.000 2.371 148 E HA 0.316 4.665 4.350 -0.001 0.000 0.257 148 E C -1.950 174.531 176.600 -0.200 0.000 1.134 148 E CA -1.298 54.967 56.400 -0.225 0.000 0.919 148 E CB -0.432 29.021 29.700 -0.411 0.000 1.025 148 E HN 0.415 nan 8.360 nan 0.000 0.438 149 P HA 0.218 nan 4.420 nan 0.000 0.288 149 P C -1.141 176.077 177.300 -0.137 0.000 1.300 149 P CA -0.712 62.331 63.100 -0.095 0.000 0.910 149 P CB 1.067 32.714 31.700 -0.090 0.000 1.256 150 V N -2.769 117.037 119.914 -0.180 0.000 2.667 150 V HA 0.877 4.996 4.120 -0.001 0.000 0.308 150 V C -0.264 175.742 176.094 -0.146 0.000 1.048 150 V CA -0.608 61.538 62.300 -0.257 0.000 0.928 150 V CB 1.125 32.615 31.823 -0.555 0.000 1.004 150 V HN 0.734 nan 8.190 nan 0.000 0.444 151 T N 1.128 115.605 114.554 -0.127 0.000 2.823 151 T HA 0.804 5.153 4.350 -0.001 0.000 0.279 151 T C -0.533 174.098 174.700 -0.115 0.000 0.998 151 T CA -0.662 61.385 62.100 -0.090 0.000 0.994 151 T CB 1.421 70.248 68.868 -0.068 0.000 0.960 151 T HN 0.989 nan 8.240 nan 0.000 0.448 152 V N 2.895 122.749 119.914 -0.100 0.000 2.495 152 V HA 0.651 4.771 4.120 -0.001 0.000 0.298 152 V C -0.020 175.979 176.094 -0.158 0.000 1.031 152 V CA -0.921 61.276 62.300 -0.172 0.000 0.871 152 V CB 1.515 33.245 31.823 -0.155 0.000 0.988 152 V HN 0.946 nan 8.190 nan 0.000 0.432 153 K N 2.167 122.401 120.400 -0.276 0.000 2.433 153 K HA 0.641 4.961 4.320 -0.001 0.000 0.252 153 K C -1.880 174.475 176.600 -0.410 0.000 1.015 153 K CA -0.739 55.440 56.287 -0.180 0.000 0.860 153 K CB 2.767 35.218 32.500 -0.081 0.000 1.359 153 K HN 0.605 nan 8.250 nan 0.000 0.452 154 W N 0.867 122.124 121.300 -0.070 0.000 2.739 154 W HA 0.278 4.937 4.660 -0.001 0.000 0.331 154 W C -0.323 176.138 176.519 -0.097 0.000 1.049 154 W CA -0.327 56.961 57.345 -0.095 0.000 1.234 154 W CB 1.242 30.660 29.460 -0.070 0.000 1.404 154 W HN 0.604 nan 8.180 nan 0.000 0.477 155 N N 3.328 122.056 118.700 0.048 0.000 2.705 155 N HA -0.293 4.446 4.740 -0.001 0.000 0.255 155 N C -0.581 174.955 175.510 0.044 0.000 1.008 155 N CA 1.530 54.564 53.050 -0.027 0.000 0.742 155 N CB -1.884 36.680 38.487 0.127 0.000 0.906 155 N HN 0.760 nan 8.380 nan 0.000 0.541 156 Y N -2.961 117.359 120.300 0.035 0.000 4.177 156 Y HA -0.259 4.290 4.550 -0.001 0.000 0.227 156 Y C 1.561 177.477 175.900 0.027 0.000 1.154 156 Y CA 1.537 59.645 58.100 0.013 0.000 1.887 156 Y CB -1.598 36.870 38.460 0.013 0.000 1.594 156 Y HN 0.570 nan 8.280 nan 0.000 0.668 157 G N -1.875 107.003 108.800 0.130 0.000 2.175 157 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.244 157 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.244 157 G C 1.074 176.044 174.900 0.117 0.000 0.982 157 G CA 0.582 45.751 45.100 0.115 0.000 0.641 157 G HN 1.317 nan 8.290 nan 0.000 0.527 158 A N -0.322 122.580 122.820 0.137 0.000 1.898 158 A HA 0.439 4.759 4.320 -0.001 0.000 0.216 158 A C 1.425 179.067 177.584 0.097 0.000 1.181 158 A CA 1.318 53.424 52.037 0.114 0.000 0.620 158 A CB -0.077 19.001 19.000 0.130 0.000 0.819 158 A HN 0.895 nan 8.150 nan 0.000 0.442 159 L N 1.519 122.814 121.223 0.121 0.000 2.334 159 L HA 0.145 4.485 4.340 -0.001 0.000 0.286 159 L C 1.233 178.162 176.870 0.099 0.000 1.108 159 L CA -0.010 54.885 54.840 0.092 0.000 0.875 159 L CB 1.011 43.129 42.059 0.098 0.000 1.246 159 L HN 0.548 nan 8.230 nan 0.000 0.439 160 S N -0.559 115.176 115.700 0.057 0.000 2.691 160 S HA 0.053 4.523 4.470 -0.001 0.000 0.241 160 S C 0.801 175.412 174.600 0.017 0.000 1.077 160 S CA 0.127 58.360 58.200 0.055 0.000 0.900 160 S CB 0.125 63.357 63.200 0.053 0.000 0.805 160 S HN 0.539 nan 8.310 nan 0.000 0.529 161 S N 1.351 117.052 115.700 0.001 0.000 2.516 161 S HA 0.518 4.988 4.470 -0.001 0.000 0.282 161 S C 1.110 175.683 174.600 -0.046 0.000 1.286 161 S CA 0.154 58.345 58.200 -0.015 0.000 1.066 161 S CB 0.087 63.281 63.200 -0.011 0.000 0.884 161 S HN 1.815 nan 8.310 nan 0.000 0.491 162 G N 1.624 110.396 108.800 -0.048 0.000 2.137 162 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.237 162 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.237 162 G C -0.110 174.723 174.900 -0.112 0.000 1.002 162 G CA -0.096 44.958 45.100 -0.077 0.000 0.702 162 G HN 1.126 nan 8.290 nan 0.000 0.515 163 V N 1.533 121.403 119.914 -0.073 0.000 2.439 163 V HA 0.699 4.819 4.120 -0.001 0.000 0.282 163 V C 0.322 176.409 176.094 -0.011 0.000 1.039 163 V CA -0.592 61.669 62.300 -0.064 0.000 0.913 163 V CB 1.518 33.363 31.823 0.036 0.000 0.983 163 V HN 0.324 nan 8.190 nan 0.000 0.460 164 R N 2.980 123.477 120.500 -0.005 0.000 2.473 164 R HA 0.505 4.845 4.340 -0.001 0.000 0.303 164 R C -0.964 175.376 176.300 0.066 0.000 1.002 164 R CA -0.413 55.700 56.100 0.022 0.000 0.884 164 R CB 1.850 32.146 30.300 -0.006 0.000 1.173 164 R HN 0.671 nan 8.270 nan 0.000 0.464 165 T N 2.263 116.864 114.554 0.079 0.000 2.815 165 T HA 0.256 4.605 4.350 -0.001 0.000 0.289 165 T C 0.661 175.408 174.700 0.079 0.000 1.000 165 T CA -0.690 61.468 62.100 0.097 0.000 0.958 165 T CB 1.585 70.516 68.868 0.106 0.000 0.944 165 T HN 0.368 nan 8.240 nan 0.000 0.442 166 V N 1.857 121.819 119.914 0.081 0.000 3.133 166 V HA 0.633 4.753 4.120 -0.001 0.000 0.305 166 V C 0.807 176.955 176.094 0.089 0.000 1.084 166 V CA -0.971 61.374 62.300 0.075 0.000 1.089 166 V CB 0.649 32.514 31.823 0.071 0.000 1.073 166 V HN 0.953 nan 8.190 nan 0.000 0.477 167 S N 2.468 118.218 115.700 0.084 0.000 2.579 167 S HA 0.301 4.770 4.470 -0.001 0.000 0.275 167 S C 0.463 175.141 174.600 0.129 0.000 1.345 167 S CA -0.001 58.258 58.200 0.099 0.000 1.031 167 S CB 0.426 63.678 63.200 0.086 0.000 0.892 167 S HN 1.918 nan 8.310 nan 0.000 0.529 168 S N 0.991 116.793 115.700 0.171 0.000 2.596 168 S HA 0.460 4.929 4.470 -0.001 0.000 0.260 168 S C 0.189 174.911 174.600 0.203 0.000 1.336 168 S CA -0.290 58.051 58.200 0.236 0.000 0.993 168 S CB 0.229 63.637 63.200 0.347 0.000 0.923 168 S HN 1.965 nan 8.310 nan 0.000 0.567 169 V N -0.680 119.337 119.914 0.171 0.000 2.686 169 V HA 0.692 4.812 4.120 -0.001 0.000 0.306 169 V C -0.815 175.222 176.094 -0.096 0.000 1.065 169 V CA -1.168 61.169 62.300 0.062 0.000 0.894 169 V CB 1.267 33.113 31.823 0.038 0.000 1.004 169 V HN 0.904 nan 8.190 nan 0.000 0.424 170 L N 4.159 125.232 121.223 -0.249 0.000 2.278 170 L HA 0.694 5.034 4.340 -0.001 0.000 0.287 170 L C -0.152 176.576 176.870 -0.237 0.000 1.072 170 L CA 0.625 55.156 54.840 -0.515 0.000 0.819 170 L CB 0.851 42.551 42.059 -0.599 0.000 1.176 170 L HN 1.053 nan 8.230 nan 0.000 0.435 171 Q N 2.800 122.489 119.800 -0.184 0.000 2.315 171 Q HA 0.416 4.756 4.340 -0.001 0.000 0.273 171 Q C 0.021 175.983 176.000 -0.062 0.000 1.053 171 Q CA -0.412 55.337 55.803 -0.091 0.000 0.817 171 Q CB 1.826 30.542 28.738 -0.036 0.000 1.326 171 Q HN 0.695 nan 8.270 nan 0.000 0.423 172 S N 2.426 118.085 115.700 -0.070 0.000 3.521 172 S HA -0.240 4.230 4.470 -0.001 0.000 0.362 172 S C 0.770 175.240 174.600 -0.216 0.000 1.044 172 S CA 1.220 59.377 58.200 -0.071 0.000 1.091 172 S CB -1.720 61.500 63.200 0.034 0.000 0.908 172 S HN 1.447 nan 8.310 nan 0.000 0.473 173 G N -1.156 107.456 108.800 -0.312 0.000 2.153 173 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.252 173 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.252 173 G C -0.157 174.288 174.900 -0.757 0.000 0.994 173 G CA 0.551 45.318 45.100 -0.554 0.000 0.698 173 G HN 0.664 nan 8.290 nan 0.000 0.521 174 F N -1.287 118.574 119.950 -0.148 0.000 2.588 174 F HA 0.744 5.271 4.527 -0.000 0.000 0.314 174 F C 0.156 175.802 175.800 -0.257 0.000 1.069 174 F CA -1.736 56.215 58.000 -0.082 0.000 0.931 174 F CB 1.244 40.211 39.000 -0.056 0.000 1.260 174 F HN 0.004 nan 8.300 nan 0.000 0.465 175 Y N 0.531 120.778 120.300 -0.088 0.000 2.419 175 Y HA 0.619 5.169 4.550 -0.001 0.000 0.328 175 Y C 0.213 175.813 175.900 -0.501 0.000 1.162 175 Y CA -0.339 57.503 58.100 -0.430 0.000 1.174 175 Y CB 2.072 40.033 38.460 -0.832 0.000 1.228 175 Y HN 0.558 nan 8.280 nan 0.000 0.473 176 S N 2.430 118.116 115.700 -0.023 0.000 2.543 176 S HA 0.816 5.286 4.470 -0.001 0.000 0.274 176 S C -1.799 172.934 174.600 0.221 0.000 1.149 176 S CA -0.873 57.418 58.200 0.152 0.000 0.866 176 S CB 1.507 64.775 63.200 0.112 0.000 1.111 176 S HN 0.806 nan 8.310 nan 0.000 0.457 177 L N -1.197 120.180 121.223 0.256 0.000 2.671 177 L HA 0.997 5.336 4.340 -0.001 0.000 0.259 177 L C -0.740 176.226 176.870 0.161 0.000 1.021 177 L CA -0.634 54.324 54.840 0.196 0.000 0.871 177 L CB 1.357 43.545 42.059 0.215 0.000 1.472 177 L HN 1.020 nan 8.230 nan 0.000 0.410 178 S N -0.336 115.443 115.700 0.132 0.000 2.536 178 S HA 0.874 5.343 4.470 -0.001 0.000 0.298 178 S C -0.569 174.111 174.600 0.134 0.000 1.083 178 S CA -0.377 57.898 58.200 0.126 0.000 0.995 178 S CB 1.608 64.874 63.200 0.109 0.000 1.058 178 S HN 1.076 nan 8.310 nan 0.000 0.488 179 S N 1.650 117.455 115.700 0.176 0.000 2.502 179 S HA 0.765 5.235 4.470 -0.001 0.000 0.304 179 S C -1.287 173.499 174.600 0.309 0.000 1.097 179 S CA -0.672 57.681 58.200 0.254 0.000 1.045 179 S CB -0.012 63.378 63.200 0.317 0.000 1.019 179 S HN 0.640 nan 8.310 nan 0.000 0.481 180 L N 3.943 125.248 121.223 0.137 0.000 2.354 180 L HA 0.855 5.194 4.340 -0.001 0.000 0.264 180 L C -0.426 176.265 176.870 -0.299 0.000 1.008 180 L CA -0.820 53.978 54.840 -0.069 0.000 0.819 180 L CB 1.896 43.916 42.059 -0.066 0.000 1.339 180 L HN 0.465 nan 8.230 nan 0.000 0.420 181 V N -0.241 119.331 119.914 -0.571 0.000 3.049 181 V HA 0.730 4.850 4.120 -0.001 0.000 0.309 181 V C -1.044 174.780 176.094 -0.451 0.000 1.148 181 V CA -0.088 61.850 62.300 -0.603 0.000 0.990 181 V CB 2.786 33.990 31.823 -1.031 0.000 1.039 181 V HN 0.814 nan 8.190 nan 0.000 0.430 182 T N 5.079 119.448 114.554 -0.308 0.000 2.797 182 T HA 0.704 5.054 4.350 -0.001 0.000 0.279 182 T C -0.541 174.045 174.700 -0.189 0.000 0.991 182 T CA -0.272 61.693 62.100 -0.226 0.000 0.979 182 T CB 1.287 70.068 68.868 -0.145 0.000 0.943 182 T HN 1.192 nan 8.240 nan 0.000 0.444 183 V N 1.089 120.904 119.914 -0.165 0.000 3.040 183 V HA 0.803 4.923 4.120 -0.001 0.000 0.312 183 V C -3.105 172.969 176.094 -0.035 0.000 1.115 183 V CA -3.400 58.843 62.300 -0.094 0.000 0.998 183 V CB 1.686 33.456 31.823 -0.088 0.000 1.042 183 V HN 0.482 nan 8.190 nan 0.000 0.433 184 P HA 0.179 nan 4.420 nan 0.000 0.266 184 P C 0.848 178.186 177.300 0.064 0.000 1.195 184 P CA 0.347 63.461 63.100 0.022 0.000 0.768 184 P CB 0.755 32.468 31.700 0.022 0.000 0.838 185 S N 0.197 115.939 115.700 0.072 0.000 2.603 185 S HA -0.103 4.366 4.470 -0.001 0.000 0.229 185 S C 1.485 176.141 174.600 0.094 0.000 0.972 185 S CA 0.884 59.154 58.200 0.116 0.000 0.935 185 S CB -1.011 62.247 63.200 0.096 0.000 0.769 185 S HN 0.516 nan 8.310 nan 0.000 0.536 186 S N 0.402 116.142 115.700 0.066 0.000 2.527 186 S HA 0.037 4.507 4.470 -0.001 0.000 0.222 186 S C 1.448 176.083 174.600 0.059 0.000 0.985 186 S CA 0.621 58.850 58.200 0.047 0.000 0.921 186 S CB -0.583 62.637 63.200 0.033 0.000 0.772 186 S HN 0.470 nan 8.310 nan 0.000 0.529 187 T N -0.077 114.533 114.554 0.093 0.000 3.039 187 T HA 0.193 4.543 4.350 -0.001 0.000 0.250 187 T C -0.349 174.462 174.700 0.184 0.000 1.052 187 T CA 0.113 62.281 62.100 0.112 0.000 1.125 187 T CB -0.035 68.895 68.868 0.103 0.000 0.908 187 T HN 0.607 nan 8.240 nan 0.000 0.473 188 W N 3.076 124.374 121.300 -0.004 0.000 2.529 188 W HA 0.463 5.124 4.660 0.002 0.000 0.321 188 W C -2.585 173.936 176.519 0.002 0.000 1.047 188 W CA -2.488 54.857 57.345 0.000 0.000 1.216 188 W CB 1.706 31.161 29.460 -0.008 0.000 1.357 188 W HN -0.126 nan 8.180 nan 0.000 0.489 189 P HA 0.011 nan 4.420 nan 0.000 0.258 189 P C 1.263 178.411 177.300 -0.252 0.000 1.416 189 P CA 0.499 63.121 63.100 -0.797 0.000 0.927 189 P CB 0.277 31.367 31.700 -1.015 0.000 1.444 190 S N -1.353 114.278 115.700 -0.114 0.000 2.402 190 S HA -0.170 4.299 4.470 -0.001 0.000 0.233 190 S C 0.886 175.486 174.600 0.001 0.000 1.030 190 S CA 0.880 59.052 58.200 -0.046 0.000 1.003 190 S CB -0.739 62.452 63.200 -0.014 0.000 0.813 190 S HN 0.269 nan 8.310 nan 0.000 0.477 191 Q N 0.318 120.148 119.800 0.051 0.000 2.351 191 Q HA 0.494 4.833 4.340 -0.001 0.000 0.273 191 Q C -0.988 175.098 176.000 0.143 0.000 1.077 191 Q CA -0.620 55.236 55.803 0.088 0.000 0.843 191 Q CB 1.775 30.573 28.738 0.100 0.000 1.367 191 Q HN 0.070 nan 8.270 nan 0.000 0.449 192 T N 1.042 115.677 114.554 0.134 0.000 2.901 192 T HA 0.263 4.613 4.350 -0.001 0.000 0.301 192 T C -0.544 174.282 174.700 0.211 0.000 1.012 192 T CA -0.153 62.047 62.100 0.166 0.000 1.135 192 T CB 0.343 69.287 68.868 0.127 0.000 0.936 192 T HN 0.211 nan 8.240 nan 0.000 0.539 193 V N 5.137 125.213 119.914 0.270 0.000 2.483 193 V HA 0.540 4.659 4.120 -0.001 0.000 0.297 193 V C -0.235 175.998 176.094 0.233 0.000 1.027 193 V CA -0.692 61.757 62.300 0.248 0.000 0.855 193 V CB 1.498 33.440 31.823 0.199 0.000 0.995 193 V HN 0.765 nan 8.190 nan 0.000 0.424 194 I N 4.397 125.074 120.570 0.179 0.000 2.647 194 I HA 0.523 4.692 4.170 -0.001 0.000 0.295 194 I C -0.202 175.796 176.117 -0.199 0.000 1.078 194 I CA -0.533 60.759 61.300 -0.013 0.000 1.048 194 I CB 2.165 40.062 38.000 -0.171 0.000 1.239 194 I HN 0.793 nan 8.210 nan 0.000 0.421 195 c N 2.590 120.822 118.600 -0.613 0.000 2.319 195 c HA 0.612 5.181 4.570 -0.001 0.000 0.335 195 c C -0.314 173.365 174.090 -0.685 0.000 1.274 195 c CA -0.929 54.670 56.329 -1.217 0.000 1.806 195 c CB -0.130 41.227 42.510 -1.922 0.000 2.329 195 c HN 0.731 nan 8.230 nan 0.000 0.524 196 N N 1.716 120.054 118.700 -0.603 0.000 2.426 196 N HA 0.552 5.292 4.740 -0.001 0.000 0.257 196 N C -0.830 174.493 175.510 -0.312 0.000 1.002 196 N CA -0.307 52.519 53.050 -0.374 0.000 0.942 196 N CB 1.525 39.849 38.487 -0.271 0.000 1.112 196 N HN 0.668 nan 8.380 nan 0.000 0.499 197 V N 1.233 121.000 119.914 -0.246 0.000 2.384 197 V HA 0.787 4.907 4.120 -0.001 0.000 0.287 197 V C -0.190 175.820 176.094 -0.141 0.000 1.020 197 V CA -0.879 61.298 62.300 -0.206 0.000 0.850 197 V CB 1.188 32.884 31.823 -0.212 0.000 0.987 197 V HN 0.742 nan 8.190 nan 0.000 0.436 198 A N 3.343 126.088 122.820 -0.124 0.000 2.343 198 A HA 0.696 5.015 4.320 -0.001 0.000 0.316 198 A C -0.639 176.904 177.584 -0.068 0.000 1.104 198 A CA -0.474 51.514 52.037 -0.083 0.000 0.768 198 A CB 0.835 19.789 19.000 -0.076 0.000 1.213 198 A HN 0.947 nan 8.150 nan 0.000 0.456 199 H N 4.698 123.677 119.070 -0.152 0.000 2.675 199 H HA 0.272 4.828 4.556 -0.001 0.000 0.258 199 H C -2.321 172.952 175.328 -0.092 0.000 1.271 199 H CA -1.689 54.263 56.048 -0.161 0.000 1.462 199 H CB 1.531 31.186 29.762 -0.177 0.000 1.467 199 H HN 0.361 nan 8.280 nan 0.000 0.501 200 P HA -0.177 nan 4.420 nan 0.000 0.216 200 P C 1.393 178.563 177.300 -0.216 0.000 1.154 200 P CA 2.019 64.993 63.100 -0.209 0.000 0.865 200 P CB 0.186 31.771 31.700 -0.192 0.000 0.789 201 A N -0.363 122.228 122.820 -0.381 0.000 2.070 201 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 201 A C 2.106 179.674 177.584 -0.028 0.000 1.159 201 A CA 2.071 53.987 52.037 -0.202 0.000 0.656 201 A CB -1.236 17.635 19.000 -0.215 0.000 0.800 201 A HN 0.364 nan 8.150 nan 0.000 0.453 202 S N -2.269 113.468 115.700 0.063 0.000 2.554 202 S HA 0.210 4.679 4.470 -0.001 0.000 0.226 202 S C 0.371 175.022 174.600 0.086 0.000 0.980 202 S CA 0.182 58.486 58.200 0.173 0.000 0.939 202 S CB 0.104 63.509 63.200 0.342 0.000 0.832 202 S HN 0.298 nan 8.310 nan 0.000 0.486 203 K N 1.421 121.836 120.400 0.024 0.000 3.077 203 K HA -0.109 4.211 4.320 -0.001 0.000 0.264 203 K C -0.656 175.954 176.600 0.017 0.000 1.008 203 K CA 0.829 57.119 56.287 0.004 0.000 0.740 203 K CB -2.892 29.610 32.500 0.003 0.000 1.273 203 K HN 0.573 nan 8.250 nan 0.000 0.477 204 T N 1.454 116.030 114.554 0.037 0.000 2.771 204 T HA 0.249 4.598 4.350 -0.001 0.000 0.291 204 T C 0.128 174.824 174.700 -0.007 0.000 0.954 204 T CA -0.434 61.680 62.100 0.023 0.000 1.045 204 T CB 1.347 70.238 68.868 0.039 0.000 0.917 204 T HN 0.010 nan 8.240 nan 0.000 0.484 205 E N 3.328 123.518 120.200 -0.016 0.000 2.331 205 E HA 0.323 4.672 4.350 -0.001 0.000 0.243 205 E C -1.186 175.395 176.600 -0.032 0.000 0.925 205 E CA -0.381 56.005 56.400 -0.024 0.000 0.760 205 E CB 1.689 31.383 29.700 -0.010 0.000 1.254 205 E HN 0.496 nan 8.360 nan 0.000 0.419 206 L N 4.846 126.033 121.223 -0.060 0.000 2.346 206 L HA 0.623 4.963 4.340 -0.001 0.000 0.274 206 L C -0.739 176.068 176.870 -0.105 0.000 1.007 206 L CA -0.823 53.971 54.840 -0.077 0.000 0.818 206 L CB 1.532 43.531 42.059 -0.099 0.000 1.284 206 L HN 0.492 nan 8.230 nan 0.000 0.424 207 I N 2.564 123.080 120.570 -0.089 0.000 2.465 207 I HA 0.563 4.732 4.170 -0.001 0.000 0.291 207 I C -1.430 174.619 176.117 -0.115 0.000 1.014 207 I CA -0.624 60.598 61.300 -0.130 0.000 1.093 207 I CB 1.690 39.640 38.000 -0.084 0.000 1.267 207 I HN 0.648 nan 8.210 nan 0.000 0.431 208 K N 6.764 127.070 120.400 -0.156 0.000 2.535 208 K HA 0.423 4.743 4.320 -0.001 0.000 0.253 208 K C -0.945 175.620 176.600 -0.058 0.000 0.953 208 K CA -0.577 55.649 56.287 -0.102 0.000 0.863 208 K CB 1.241 33.663 32.500 -0.129 0.000 1.111 208 K HN 0.730 nan 8.250 nan 0.000 0.431 209 R N 5.068 125.572 120.500 0.007 0.000 2.340 209 R HA 0.284 4.624 4.340 -0.001 0.000 0.300 209 R C -0.468 175.910 176.300 0.130 0.000 1.069 209 R CA -0.528 55.614 56.100 0.071 0.000 0.984 209 R CB 0.535 30.882 30.300 0.079 0.000 1.003 209 R HN 0.573 nan 8.270 nan 0.000 0.459 210 I N 5.267 125.964 120.570 0.213 0.000 2.291 210 I HA 0.195 4.365 4.170 -0.001 0.000 0.290 210 I C 0.062 176.455 176.117 0.459 0.000 1.050 210 I CA -0.192 61.273 61.300 0.274 0.000 1.245 210 I CB 1.000 39.137 38.000 0.228 0.000 1.405 210 I HN 0.497 nan 8.210 nan 0.000 0.478 211 E N 7.297 127.711 120.200 0.357 0.000 2.191 211 E HA 0.484 4.833 4.350 -0.001 0.000 0.274 211 E C -2.370 174.446 176.600 0.361 0.000 0.948 211 E CA -2.002 54.586 56.400 0.314 0.000 0.802 211 E CB 1.086 30.869 29.700 0.137 0.000 1.137 211 E HN 0.231 nan 8.360 nan 0.000 0.397 212 P HA -0.008 nan 4.420 nan 0.000 0.265 212 P C 0.357 177.727 177.300 0.117 0.000 1.187 212 P CA 0.166 63.352 63.100 0.144 0.000 0.766 212 P CB 0.603 32.163 31.700 -0.233 0.000 0.820 213 R N 0.000 120.583 120.500 0.138 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 213 R CA 0.000 56.152 56.100 0.087 0.000 0.921 213 R CB 0.000 30.349 30.300 0.081 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535